CID 5485683

Einecs 272-107-2

Structural Information

Molecular Formula
C33H49N3O6
SMILES
CCCCCCCCCCCCCCCCCC(=O)NC1=CC(=C(C=C1)NC2=CC=C(C=C2)OC(=O)OCC)[N+](=O)[O-]
InChI
InChI=1S/C33H49N3O6/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32(37)35-28-22-25-30(31(26-28)36(39)40)34-27-20-23-29(24-21-27)42-33(38)41-4-2/h20-26,34H,3-19H2,1-2H3,(H,35,37)
InChIKey
ZKFBNPLIKFKRNO-UHFFFAOYSA-N
Compound name
ethyl [4-[2-nitro-4-(octadecanoylamino)anilino]phenyl] carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

583.3621 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.36938 252.2
[M+Na]+ 606.35132 248.6
[M-H]- 582.35482 242.7
[M+NH4]+ 601.39592 249.1
[M+K]+ 622.32526 240.0
[M+H-H2O]+ 566.35936 244.1
[M+HCOO]- 628.36030 258.4
[M+CH3COO]- 642.37595 258.5
[M+Na-2H]- 604.33677 248.8
[M]+ 583.36155 236.1
[M]- 583.36265 236.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.